[CP2K-user] [CP2K:15054] The choices of training molecules in the optimization of basis set

[Kaixuan Chen]

Dear Juerg,
thank you very much for your suggestion, it is true that the reference 
wavefunction is not good enough. After I increase the convergence 
threshold, the problem disappears. Again, thanks a lot.
Best,
Kai

在2021年4月1日星期四 UTC-7 上午11:04:47<Kaixuan Chen> 写道：

> Dear Juerg,
>
> Thanks a lot for the sharing, I attach the output (for B97M_V) as below, 
> same order of VO, VH5 and VOF3, and same order of basis TZV2P, TZVP, DZVP. 
> <<
>  BASOPT| Information at iteration number:     490
>
>  BASOPT| Training set | Combination | Rho difference | Condition num. | 
> Time
>  BASOPT| 
> -----------------------------------------------------------------------
>  BASOPT|        1     |       1     | 0.23283667E+01 | 0.49213932E+03 |   
> 42.778
>  BASOPT|        1     |       2     | 0.23290373E+01 | 0.43605921E+03 |   
> 40.057
>  BASOPT|        1     |       3     | 0.23355899E+01 | 0.88093685E+02 |   
> 54.031
>  BASOPT|        2     |       1     | 0.69033125E-04 | 0.32483764E+04 |   
> 45.937
>  BASOPT|        2     |       2     | 0.14196100E-03 | 0.30747941E+04 |   
> 45.446
>  BASOPT|        2     |       3     | 0.52714561E-03 | 0.23001768E+04 |   
> 33.616
>  BASOPT|        3     |       1     | 0.80156330E-04 | 0.73244742E+03 |   
> 60.372
>  BASOPT|        3     |       2     | 0.31742371E-03 | 0.63488031E+03 |   
> 49.030
>  BASOPT|        3     |       3     | 0.22712058E-02 | 0.18313406E+03 |   
> 46.383
>  BASOPT| 
> -----------------------------------------------------------------------
>  BASOPT| Total residuum value: -.21416233E+03
> >>
> The error between the reference and optimized basis is around 2~3, which I 
> think is quite large. Thank you for the suggestion, I will check the 
> reference input carefully.
> Best,
> Kai
>
> 在2021年4月1日星期四 UTC-7 上午6:04:44<jgh> 写道：
>
>> Hi 
>>
>> without more information on what "quite large" is, it is difficult 
>> to give advice. My experience is, that if one molecule has a considerably 
>> larger difference, that points to an error in the reference wavefunction 
>> or the reference input file. This usually also causes an increase of 
>> the difference during optimization. 
>>
>> Anyway, here my output for PBE0: 
>> The order of reference molecules is: VO, VH5, VOF3 
>> The order of basis sets is: TZV2P, TZVP, DZVP 
>>
>> BASOPT| Information at iteration number: 100 
>> BASOPT| Training set | Combination | Rho difference | Condition num. | 
>> Time 
>> BASOPT| 
>> ----------------------------------------------------------------------- 
>> BASOPT| 1 | 1 | 0.49136022E-03 | 0.36941292E+03 | 1.940 
>> BASOPT| 1 | 2 | 0.66719832E-03 | 0.29529497E+03 | 1.285 
>> BASOPT| 1 | 3 | 0.20109649E-02 | 0.14175422E+03 | 1.112 
>> BASOPT| 2 | 1 | 0.56818688E-03 | 0.55825387E+03 | 13.851 
>> BASOPT| 2 | 2 | 0.72028902E-03 | 0.47884816E+03 | 8.550 
>> BASOPT| 2 | 3 | 0.16966073E-02 | 0.45474553E+02 | 5.470 
>> BASOPT| 3 | 1 | 0.66582112E-03 | 0.81643655E+03 | 8.729 
>> BASOPT| 3 | 2 | 0.10039605E-02 | 0.52118329E+03 | 5.611 
>> BASOPT| 3 | 3 | 0.43020517E-02 | 0.20016463E+03 | 6.313 
>> BASOPT| 
>> ----------------------------------------------------------------------- 
>> BASOPT| Total residuum value: -.22424284E+04 
>>
>> regards 
>>
>> Juerg Hutter 
>> -------------------------------------------------------------- 
>> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
>> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
>> Universität Zürich E-mail: h... at chem.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----c... at googlegroups.com wrote: ----- 
>> To: "cp2k" <c... at googlegroups.com> 
>> From: "Kaixuan Chen" 
>> Sent by: c... at googlegroups.com 
>> Date: 03/31/2021 08:50PM 
>> Subject: [CP2K:15054] The choices of training molecules in the 
>> optimization of basis set 
>>
>>
>> Dear all, 
>>
>> I am performing the optimization of new basis set for the functional 
>> B97M_V. I chose some small molecules provided in the "
>> https://github.com/juerghutter/BASIS/tree/master/MOLSET". For example, I 
>> used the training molecules of VH5, VO and VOF3 for the optimization of 
>> basis set for element V. However, the rho difference (electron density 
>> difference) of VO between the reference basis set and optimized basis set 
>> is quite large, where the other two are relatively small. Should I remove 
>> VO and run a new optimization calculation? And should I include more 
>> training molecules? 
>> I will try to compare the results with and without VO, but any suggestion 
>> regarding this is highly welcome. thanks a lot in advance. 
>>
>> Best, 
>> Kai 
>>
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>>
>>
>>
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